PC-Compound ::= { id { id cid 644731 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 7, 21, 8, 34, 15, 44, 16, 24, 18, 23, 11, 18, 8, 9, 11, 10, 25, 14, 26, 27, 12, 28, 29, 13, 13, 30, 31, 16, 15, 32, 33, 19, 20, 17, 18, 22, 35, 36, 37, 38, 39, 40, 41, 42, 43, 23, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 11, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 25, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -14404, 10, -4 }, { -21919, 10, -4 }, { -47046, 10, -4 }, { 35048, 10, -4 }, { 16794, 10, -4 }, { 2974, 10, -4 }, { -10526, 10, -4 }, { -9085, 10, -4 }, { -21683, 10, -4 }, { -1938, 10, -4 }, { 2508, 10, -4 }, { 12167, 10, -4 }, { 12857, 10, -4 }, { -23327, 10, -4 }, { -34862, 10, -4 }, { 24595, 10, -4 }, { 25372, 10, -4 }, { 14401, 10, -4 }, { -36093, 10, -4 }, { -33011, 10, -4 }, { -447, 10, -3 }, { 3492, 10, -3 }, { 29218, 10, -4 }, { 4751, 10, -3 }, { -3377, 10, -4 }, { -31206, 10, -4 }, { -19453, 10, -4 }, { -1554, 10, -4 }, { -7613, 10, -4 }, { 18488, 10, -4 }, { 16218, 10, -4 }, { -14577, 10, -4 }, { -24916, 10, -4 }, { -20581, 10, -4 }, { -27095, 10, -4 }, { -3782, 10, -3 }, { -44692, 10, -4 }, { -2342, 10, -3 }, { -41018, 10, -4 }, { -33677, 10, -4 }, { -4996, 10, -4 }, { -6952, 10, -4 }, { 5881, 10, -4 }, { -48201, 10, -4 }, { 4471, 10, -3 }, { 32534, 10, -4 }, { 46249, 10, -4 }, { 52595, 10, -4 }, { 538, 10, -2 } }, y { { 107, 10, -2 }, { 33384, 10, -4 }, { -9476, 10, -4 }, { 7863, 10, -4 }, { -2727, 10, -3 }, { -8003, 10, -4 }, { 1203, 10, -3 }, { 27169, 10, -4 }, { 5541, 10, -4 }, { 29862, 10, -4 }, { 4451, 10, -4 }, { 24149, 10, -4 }, { 10153, 10, -4 }, { -9199, 10, -4 }, { -16249, 10, -4 }, { 2735, 10, -4 }, { -10123, 10, -4 }, { -14654, 10, -4 }, { -30697, 10, -4 }, { -16078, 10, -4 }, { 15965, 10, -4 }, { -20589, 10, -4 }, { -30761, 10, -4 }, { 9096, 10, -4 }, { 32382, 10, -4 }, { 10636, 10, -4 }, { 6511, 10, -4 }, { 40633, 10, -4 }, { 25543, 10, -4 }, { 30575, 10, -4 }, { 24434, 10, -4 }, { -15026, 10, -4 }, { -10246, 10, -4 }, { 42861, 10, -4 }, { -36518, 10, -4 }, { -31015, 10, -4 }, { -35673, 10, -4 }, { -20445, 10, -4 }, { -21733, 10, -4 }, { -5918, 10, -4 }, { 10274, 10, -4 }, { 26295, 10, -4 }, { 15392, 10, -4 }, { -9692, 10, -4 }, { -20857, 10, -4 }, { -40621, 10, -4 }, { 10356, 10, -4 }, { 17971, 10, -4 }, { 412, 10, -4 } }, z { { 19072, 10, -4 }, { 2429, 10, -4 }, { -3653, 10, -4 }, { -1384, 10, -3 }, { 10651, 10, -4 }, { 8395, 10, -4 }, { 5308, 10, -4 }, { 2691, 10, -4 }, { -3055, 10, -4 }, { -10503, 10, -4 }, { 2964, 10, -4 }, { -10142, 10, -4 }, { -4632, 10, -4 }, { 616, 10, -4 }, { -6806, 10, -4 }, { -6662, 10, -4 }, { -1184, 10, -4 }, { 6038, 10, -4 }, { -1853, 10, -4 }, { -21995, 10, -4 }, { 27684, 10, -4 }, { -874, 10, -4 }, { 6416, 10, -4 }, { -7064, 10, -4 }, { 10429, 10, -4 }, { -1174, 10, -4 }, { -13732, 10, -4 }, { -12546, 10, -4 }, { -1884, 10, -3 }, { -3882, 10, -4 }, { -20328, 10, -4 }, { -2271, 10, -4 }, { 11416, 10, -4 }, { 712, 10, -4 }, { -4096, 10, -4 }, { 8966, 10, -4 }, { -6481, 10, -4 }, { -24956, 10, -4 }, { -26906, 10, -4 }, { -2602, 10, -3 }, { 37028, 10, -4 }, { 30332, 10, -4 }, { 24216, 10, -4 }, { 6, 10, -1 }, { -5427, 10, -4 }, { 9323, 10, -4 }, { 3747, 10, -4 }, { -10947, 10, -4 }, { -9179, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009D67B00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851457, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50891, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 18128515133486687233", "12035759 4 18336835276821863902", "12403259 327 13829311496857800415", "12403260 363 18334857243114964660", "12553582 1 18340762745378630415", "12596599 1 17984717623188566758", "12788726 201 18059582347684370161", "13004483 165 18337660911264787927", "13032168 30 18270413779525052816", "13083527 12 17970043627077629186", "13140716 1 17971767566620254360", "13583140 156 15625088708599651454", "13911987 19 17752789075576976772", "14178342 30 17975957796722779786", "14787075 74 17771903007215678280", "15099037 8 18337951169317905942", "16945 1 18335709398173547352", "17349148 13 18113052749336893922", "17492 54 17897170336813301580", "19591789 44 17471018445828473555", "20291156 8 18412541016081280567", "21452121 199 18265027276128731155", "21634736 98 18262520278112120166", "23402539 116 18339083791159504716", "23419403 2 16960068567977111824", "23557571 272 17987508226538810930", "23559900 14 17839450099977813978", "23598288 3 18130508526850750007", "238 59 17751085927374730662", "2748010 2 17680451973794625988", "46194498 28 17459462446014216999", "463206 1 18264771136964126695", "7164475 11 18337950086891026686" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45958, 10, -2 }, { 691, 10, -2 }, { 402, 10, -2 }, { 162, 10, -2 }, { 61, 10, -2 }, { 2, 10, -1 }, { -62, 10, -2 }, { -494, 10, -2 }, { 278, 10, -2 }, { 56, 10, -2 }, { -2, 10, -1 }, { 5, 10, -1 }, { 53, 10, -2 }, { -182, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 986588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2543, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 24, 23, 29, 13, 30, 10, 28, 20, 18, 25, 2, 8, 27, 7, 26, 19, 11, 17, 6, 15, 16, 1, 14, 32, 12, 22, 4, 5, 21, 31, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.56", "11 0.17", "12 0.14", "13 -0.14", "15 0.28", "16 0.08", "18 0.4", "2 -0.68", "21 0.28", "22 -0.15", "23 -0.01", "24 0.28", "3 -0.68", "34 0.4", "4 -0.36", "44 0.4", "45 0.15", "46 0.15", "5 -0.28", "6 -0.57", "7 0.42", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "3 15 19 20 hydrophobe", "5 5 17 18 22 23 rings", "6 6 11 13 16 17 18 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }